Structure Database (LMSD)

Common Name
Retamatrioside
Systematic Name
Synonyms
  • Rhamnazin 3-glucosyl-(1->5)-[apiosyl-(1->2)-alpha-L-arabinofuranoside]
LM ID
LMPK12112640
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KVSUVYZMSXVWNS-WDCCEDGVSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-45-13-6-15(37)20-17(7-13)49-26(12-3-4-14(36)16(5-12)46-2)27(23(20)40)52-31-28(53-32-29(43)33(44,10-35)11-48-32)22(39)19(51-31)9-47-30-25(42)24(41)21(38)18(8-34)50-30/h3-7,18-19,21-22,24-25,28-32,34-39,41-44H,8-11H2,1-2H3/t18-,19+,21-,22+,24+,25-,28-,29+,30-,31+,32+,33-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)O2)C(=O)C2C(O)=CC(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FCDGS0004
PubChem CID
44259618

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 12
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 312.56
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 2.47
Molar Refractivity 180.24

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Created at
-
Updated at
23rd Dec 2021